4-chloro-3,6-dimethyl-1,2-dihydropyrimidin-3-ium

C6H10ClN2+ — CID 88629597

IUPAC4-chloro-3,6-dimethyl-1,2-dihydropyrimidin-3-ium
SMILESCC1=CC(Cl)=[N+](C)CN1
InChIInChI=1S/C6H9ClN2/c1-5-3-6(7)9(2)4-8-5/h3H,4H2,1-2H3/p+1
InChIKeyHEOPMTDOAPVFRJ-UHFFFAOYSA-O
MW145.61 g/mol
LogP0.73
Rot. Bonds

About 4-chloro-3,6-dimethyl-1,2-dihydropyrimidin-3-ium

4-chloro-3,6-dimethyl-1,2-dihydropyrimidin-3-ium (PubChem CID 88629597) has the molecular formula C6H10ClN2+ and a molecular weight of 145.61 g/mol. Its IUPAC name is 4-chloro-3,6-dimethyl-1,2-dihydropyrimidin-3-ium.

Molecular Properties

Compound Name4-chloro-3,6-dimethyl-1,2-dihydropyrimidin-3-ium
PubChem CID88629597
Molecular FormulaC6H10ClN2+
Molecular Weight145.61 g/mol
Exact Mass145.05
IUPAC Name4-chloro-3,6-dimethyl-1,2-dihydropyrimidin-3-ium
SMILESCC1=CC(Cl)=[N+](C)CN1
InChIInChI=1S/C6H9ClN2/c1-5-3-6(7)9(2)4-8-5/h3H,4H2,1-2H3/p+1
InChIKeyHEOPMTDOAPVFRJ-UHFFFAOYSA-O
XLogP0.73
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.61
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-Chloro-3,6-dimethyl-1,2-dihydropyrimidin-3-ium tetrafluoroborate
CID 88629596
4-Chloro-6-methyl-1,2-dihydropyrimidin-2-amine
CID 89575683
4-Chloro-1,6-dimethyl-2-methylidenepyrimidine
CID 123459081
4-chloro-N,6-dimethyl-1,2-dihydropyrimidin-2-amine
CID 141805815
N,6-dimethyl-1,2-dihydropyrimidin-2-amine
CID 141805820
2,4-Dichloro-6-methyl-1,2-dihydropyrimidine
CID 163744553
4-chloro-1,6-dimethyl-2H-pyrimidin-2-amine
CID 174572368
4-Chloro-6-methyl-1,2-dihydropyrimidin-3-ium-3-amine
CID 20028913
4-Chloro-6-methyl-2-methylsulfanyl-1,2-dihydropyrimidine
CID 20707045

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,6-dimethyl-1,2-dihydropyrimidin-3-ium?
The IUPAC name of 4-chloro-3,6-dimethyl-1,2-dihydropyrimidin-3-ium (CID 88629597) is 4-chloro-3,6-dimethyl-1,2-dihydropyrimidin-3-ium.
What is the SMILES notation for 4-chloro-3,6-dimethyl-1,2-dihydropyrimidin-3-ium?
The canonical SMILES for 4-chloro-3,6-dimethyl-1,2-dihydropyrimidin-3-ium is CC1=CC(Cl)=[N+](C)CN1.
What is the InChIKey of 4-chloro-3,6-dimethyl-1,2-dihydropyrimidin-3-ium?
The InChIKey is HEOPMTDOAPVFRJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H9ClN2/c1-5-3-6(7)9(2)4-8-5/h3H,4H2,1-2H3/p+1.
What are the key properties of 4-chloro-3,6-dimethyl-1,2-dihydropyrimidin-3-ium?
4-chloro-3,6-dimethyl-1,2-dihydropyrimidin-3-ium has a molecular weight of 145.61 g/mol, XLogP of 0.73, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,6-dimethyl-1,2-dihydropyrimidin-3-ium is sourced from PubChem (CID 88629597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).